2-[[1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]tricyclo[3.3.1.03,7]nonane-2-carboxylic acid

C38H52N6O5 — CID 170119725

IUPAC2-[[1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]tricyclo[3.3.1.03,7]nonane-2-carboxylic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)C2C4)nn1-c1ccc(NCCCN(C)CCCN)cc1C(C)C
InChIInChI=1S/C38H52N6O5/c1-23(2)28-21-27(40-14-8-16-43(3)15-7-13-39)11-12-31(28)44-32(35-33(48-4)9-6-10-34(35)49-5)22-30(42-44)36(45)41-38(37(46)47)26-18-24-17-25(20-26)29(38)19-24/h6,9-12,21-26,29,40H,7-8,13-20,39H2,1-5H3,(H,41,45)(H,46,47)
InChIKeyQVFHYFGNNVANIE-UHFFFAOYSA-N
MW672.87 g/mol
LogP5.38
Rot. Bonds16

About 2-[[1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]tricyclo[3.3.1.03,7]nonane-2-carboxylic acid

2-[[1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]tricyclo[3.3.1.03,7]nonane-2-carboxylic acid (PubChem CID 170119725) has the molecular formula C38H52N6O5 and a molecular weight of 672.87 g/mol. Its IUPAC name is 2-[[1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]tricyclo[3.3.1.03,7]nonane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]tricyclo[3.3.1.03,7]nonane-2-carboxylic acid
PubChem CID170119725
Molecular FormulaC38H52N6O5
Molecular Weight672.87 g/mol
Exact Mass672.40
IUPAC Name2-[[1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]tricyclo[3.3.1.03,7]nonane-2-carboxylic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)C2C4)nn1-c1ccc(NCCCN(C)CCCN)cc1C(C)C
InChIInChI=1S/C38H52N6O5/c1-23(2)28-21-27(40-14-8-16-43(3)15-7-13-39)11-12-31(28)44-32(35-33(48-4)9-6-10-34(35)49-5)22-30(42-44)36(45)41-38(37(46)47)26-18-24-17-25(20-26)29(38)19-24/h6,9-12,21-26,29,40H,7-8,13-20,39H2,1-5H3,(H,41,45)(H,46,47)
InChIKeyQVFHYFGNNVANIE-UHFFFAOYSA-N
XLogP5.38
TPSA143.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]tricyclo[3.3.1.03,7]nonane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]tricyclo[3.3.1.03,7]nonane-2-carboxylic acid?
The IUPAC name of 2-[[1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]tricyclo[3.3.1.03,7]nonane-2-carboxylic acid (CID 170119725) is 2-[[1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]tricyclo[3.3.1.03,7]nonane-2-carboxylic acid.
What is the SMILES notation for 2-[[1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]tricyclo[3.3.1.03,7]nonane-2-carboxylic acid?
The canonical SMILES for 2-[[1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]tricyclo[3.3.1.03,7]nonane-2-carboxylic acid is COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)C2C4)nn1-c1ccc(NCCCN(C)CCCN)cc1C(C)C.
What is the InChIKey of 2-[[1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]tricyclo[3.3.1.03,7]nonane-2-carboxylic acid?
The InChIKey is QVFHYFGNNVANIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N6O5/c1-23(2)28-21-27(40-14-8-16-43(3)15-7-13-39)11-12-31(28)44-32(35-33(48-4)9-6-10-34(35)49-5)22-30(42-44)36(45)41-38(37(46)47)26-18-24-17-25(20-26)29(38)19-24/h6,9-12,21-26,29,40H,7-8,13-20,39H2,1-5H3,(H,41,45)(H,46,47).
What are the key properties of 2-[[1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]tricyclo[3.3.1.03,7]nonane-2-carboxylic acid?
2-[[1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]tricyclo[3.3.1.03,7]nonane-2-carboxylic acid has a molecular weight of 672.87 g/mol, XLogP of 5.38, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]tricyclo[3.3.1.03,7]nonane-2-carboxylic acid is sourced from PubChem (CID 170119725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).